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2-Methyl-6-(7-(piperidine-1-carbonyl)quinoxalin-2-yl)isoquinolin-1(2H)-one ID: ALA5220884
Chembl Id: CHEMBL5220884
PubChem CID: 135300446
Max Phase: Preclinical
Molecular Formula: C24H22N4O2
Molecular Weight: 398.47
Associated Items:
Names and Identifiers Canonical SMILES: Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O
Standard InChI: InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
Standard InChI Key: URHPFANOQLIROT-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 398.47Molecular Weight (Monoisotopic): 398.1743AlogP: 3.77#Rotatable Bonds: 2Polar Surface Area: 68.09Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.89CX LogP: 3.06CX LogD: 3.06Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.52Np Likeness Score: -1.25
References 1. Hu B, Toda K, Wang X, Antczak MI, Smith J, Geboers S, Nishikawa G, Li H, Dawson D, Fink S, Desai AB, Williams NS, Markowitz SD, Ready JM.. (2022) Orally Bioavailable Quinoxaline Inhibitors of 15-Prostaglandin Dehydrogenase (15-PGDH) Promote Tissue Repair and Regeneration., 65 (22.0): [PMID:36322935 ] [10.1021/acs.jmedchem.2c01299 ]
